N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide

C14H13N3O3S — CID 81273221

IUPACN'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
SMILESCc1cc(Sc2ccc([N+](=O)[O-])cc2)ccc1/C(N)=N/O
InChIInChI=1S/C14H13N3O3S/c1-9-8-12(6-7-13(9)14(15)16-18)21-11-4-2-10(3-5-11)17(19)20/h2-8,18H,1H3,(H2,15,16)
InChIKeyYKKXOGLKWFHENT-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.15
Rot. Bonds4

About N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide

N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide (PubChem CID 81273221) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
PubChem CID81273221
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC NameN'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
SMILESCc1cc(Sc2ccc([N+](=O)[O-])cc2)ccc1/C(N)=N/O
InChIInChI=1S/C14H13N3O3S/c1-9-8-12(6-7-13(9)14(15)16-18)21-11-4-2-10(3-5-11)17(19)20/h2-8,18H,1H3,(H2,15,16)
InChIKeyYKKXOGLKWFHENT-UHFFFAOYSA-N
XLogP3.15
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-methyl-4-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 81281971
4-(4-chlorophenyl)sulfanyl-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277840
2-methyl-4-(4-nitrophenyl)sulfanylphenol
CID 91879495
3-fluoro-N'-hydroxy-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 43658551
N'-hydroxy-2-methyl-4-(3-nitrophenoxy)benzenecarboximidamide
CID 81272991
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
[(E)-[1-(2-methyl-4-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] acetate
CID 134371027
2-chloro-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 25418108
N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide
CID 76935254
2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 62948556
N'-hydroxy-2-methoxy-5-nitrobenzenecarboximidamide
CID 76934973
N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide
CID 76937844

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide (CID 81273221) is N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide is Cc1cc(Sc2ccc([N+](=O)[O-])cc2)ccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide?
The InChIKey is YKKXOGLKWFHENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-9-8-12(6-7-13(9)14(15)16-18)21-11-4-2-10(3-5-11)17(19)20/h2-8,18H,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide?
N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide has a molecular weight of 303.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 81273221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).